bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol

C11H23Cl3F3NO7P2S2+2 — CID 159663087

IUPACbis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)F.CN(C)C(=O)OC(C)(C)C(Cl)(Cl)Cl.O=[P+](O)S.O=[P+](O)S
InChIInChI=1S/C7H12Cl3NO2.C4H7F3O.2HO2PS/c1-6(2,7(8,9)10)13-5(12)11(3)4;1-3(2,8)4(5,6)7;2*1-3(2)4/h1-4H3;8H,1-2H3;2*(H-,1,2,4)/p+2
InChIKeyMOKKENCXAIUZIN-UHFFFAOYSA-P
MW570.74 g/mol
LogP5.28
Rot. Bonds1

About bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol

bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 159663087) has the molecular formula C11H23Cl3F3NO7P2S2+2 and a molecular weight of 570.74 g/mol. Its IUPAC name is bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Namebis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID159663087
Molecular FormulaC11H23Cl3F3NO7P2S2+2
Molecular Weight570.74 g/mol
Exact Mass568.94
IUPAC Namebis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)F.CN(C)C(=O)OC(C)(C)C(Cl)(Cl)Cl.O=[P+](O)S.O=[P+](O)S
InChIInChI=1S/C7H12Cl3NO2.C4H7F3O.2HO2PS/c1-6(2,7(8,9)10)13-5(12)11(3)4;1-3(2,8)4(5,6)7;2*1-3(2)4/h1-4H3;8H,1-2H3;2*(H-,1,2,4)/p+2
InChIKeyMOKKENCXAIUZIN-UHFFFAOYSA-P
XLogP5.28
TPSA124.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol (CID 159663087) is bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol is CC(C)(O)C(F)(F)F.CN(C)C(=O)OC(C)(C)C(Cl)(Cl)Cl.O=[P+](O)S.O=[P+](O)S.
What is the InChIKey of bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is MOKKENCXAIUZIN-UHFFFAOYSA-P. The full InChI is InChI=1S/C7H12Cl3NO2.C4H7F3O.2HO2PS/c1-6(2,7(8,9)10)13-5(12)11(3)4;1-3(2,8)4(5,6)7;2*1-3(2)4/h1-4H3;8H,1-2H3;2*(H-,1,2,4)/p+2.
What are the key properties of bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol?
bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 570.74 g/mol, XLogP of 5.28, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 159663087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).